FLX
Summary
| Name: | N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-INDOL-3-YL)ETHYL]-PHOSPHONIC ACID |
| Formula: | C21 H26 N3 O6 P |
| Formal charge: | 0 |
| Formula weight: | 447.421 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R)-1-{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(Cc2c1ccccc1nc2)P(=O)(O)O)CC(C)C)c3occc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3 |
| InChI | InChI | 1.03 | InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | WHPKSASOSKNDPY-PKOBYXMFSA-N |
